CID 16072410

2-(n-hydro)-15-methoxyrifamycin s

Structural Information

Molecular Formula
C38H49NO13
SMILES
CC1=C(C2=C(C(=O)C=C(C2=O)N)C3=C1O[C@](C3=O)(C)O/C=C/[C@@H]([C@@H](C)[C@H]([C@H](C)[C@@H]([C@H](C)[C@H]([C@@H](C)/C=C/C=C(/C)\C(=O)OC)O)O)OC(=O)C)OC)O
InChI
InChI=1S/C38H49NO13/c1-17(12-11-13-18(2)37(47)49-10)30(42)20(4)31(43)21(5)34(51-23(7)40)19(3)26(48-9)14-15-50-38(8)36(46)29-27-25(41)16-24(39)33(45)28(27)32(44)22(6)35(29)52-38/h11-17,19-21,26,30-31,34,42-44H,39H2,1-10H3/b12-11+,15-14+,18-13-/t17-,19+,20+,21+,26-,30-,31+,34+,38-/m0/s1
InChIKey
BAFNEBRJUSUGNP-BGEGJORHSA-N
Compound name
methyl (2Z,4E,6S,7S,8R,9R,10R,11S,12R,13S,14E)-11-acetyloxy-15-[(2S)-7-amino-5-hydroxy-2,4-dimethyl-1,6,9-trioxobenzo[e][1]benzofuran-2-yl]oxy-7,9-dihydroxy-13-methoxy-2,6,8,10,12-pentamethylpentadeca-2,4,14-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

727.3204 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.32768 248.8
[M+Na]+ 750.30962 250.7
[M-H]- 726.31312 254.7
[M+NH4]+ 745.35422 252.4
[M+K]+ 766.28356 242.7
[M+H-H2O]+ 710.31766 234.2
[M+HCOO]- 772.31860 253.8
[M+CH3COO]- 786.33425 290.5
[M+Na-2H]- 748.29507 276.0
[M]+ 727.31985 277.0
[M]- 727.32095 277.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.